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Tb2NdDyAg4

Alexandria ALEX

Alex-ID: agm033780945 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2NdDyAg4
Alex-ID
agm033780945
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
198.69
ų
Cell a
5.2013
Å
Cell b
5.2013
Å
Cell c
7.3443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdDyAg4
Tb
2.00 · 25.0%
Nd
1.00 · 12.5%
Dy
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.2956
eV/atom
Corrected total energy
-32.4109
eV
Raw total energy
-32.4109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
5.6710
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_1149_spg1

Decomposition

Tb4NdAg5 NdDyAg2 Tb4DyAg5

Computed at

2025-02-26 15:44:57

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033780945).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm033780945
data_agm033780945
_cell_length_a     5.20129
_cell_length_b     5.20129
_cell_length_c     7.34433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.68904
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.75953 1.00000
  Ag2 Ag 0.00000 0.50000 0.24047 1.00000
  Ag3 Ag 0.50000 0.00000 0.24047 1.00000
  Ag4 Ag 0.50000 0.00000 0.75953 1.00000
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